methyl 2-[methyl({3-[(1,3-thiazol-2-yl)carbamoyl]phenyl}methyl)amino]acetate

• ChemBase ID: 782298
• Molecular Formular: C15H17N3O3S
• Molecular Mass: 319.37878
• Monoisotopic Mass: 319.09906242
• SMILES: N(c1nccs1)C(=O)c1cc(CN(CC(=O)OC)C)ccc1
• Canonical SMILES: COC(=O)CN(Cc1cccc(c1)C(=O)Nc1nccs1)C
• InChI: InChI=1S/C15H17N3O3S/c1-18(10-13(19)21-2)9-11-4-3-5-12(8-11)14(20)17-15-16-6-7-22-15/h3-8H,9-10H2,1-2H3,(H,16,17,20)
• InChIKey: OVPPHWPGNMZXGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[methyl({3-[(1,3-thiazol-2-yl)carbamoyl]phenyl}methyl)amino]acetate
• IUPAC Traditional name: methyl 2-[methyl({3-[(1,3-thiazol-2-yl)carbamoyl]phenyl}methyl)amino]acetate
• Synonyms: methyl (methyl{3-[(1,3-thiazol-2-ylamino)carbonyl]benzyl}amino)acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.153309
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5500636
• LogD (pH = 7.4): 1.9645022
• Log P: 1.9734476
• Molar Refractivity: 85.6696 cm^3
• Polarizability: 32.258984 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.78
• LOG S: -3.05
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 7